P LATTICE,NONEQUIV.ATOMS 9 127 P4/mbm MODE OF CALC=RELA unit=bohr 23.740629 23.740629 7.403758 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT=15 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.67180000 Y=0.17180000 Z=0.50000000 MULT= 4 ISPLIT=15 -2: X=0.32820000 Y=0.82820000 Z=0.50000000 -2: X=0.82820000 Y=0.67180000 Z=0.50000000 -2: X=0.17180000 Y=0.32820000 Z=0.50000000 K NPT= 781 R0=.000050000 RMT= 2.00000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT=15 -3: X=0.50000000 Y=0.00000000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21545000 Y=0.07541000 Z=0.00000000 MULT= 8 ISPLIT=15 -4: X=0.78455000 Y=0.92459000 Z=0.00000000 -4: X=0.92459000 Y=0.21545000 Z=0.00000000 -4: X=0.07541000 Y=0.78455000 Z=0.00000000 -4: X=0.28455000 Y=0.57541000 Z=0.00000000 -4: X=0.71545000 Y=0.42459000 Z=0.00000000 -4: X=0.42459000 Y=0.28455000 Z=0.00000000 -4: X=0.57541000 Y=0.71545000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.00000 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT=15 -5: X=0.50000000 Y=0.00000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.21610000 Y=0.71610000 Z=0.00000000 MULT= 4 ISPLIT=15 -6: X=0.78390000 Y=0.28390000 Z=0.00000000 -6: X=0.28390000 Y=0.21610000 Z=0.00000000 -6: X=0.71610000 Y=0.78390000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00230000 Y=0.34360000 Z=0.00000000 MULT= 8 ISPLIT=15 -7: X=0.99770000 Y=0.65640000 Z=0.00000000 -7: X=0.65640000 Y=0.00230000 Z=0.00000000 -7: X=0.34360000 Y=0.99770000 Z=0.00000000 -7: X=0.49770000 Y=0.84360000 Z=0.00000000 -7: X=0.50230000 Y=0.15640000 Z=0.00000000 -7: X=0.15640000 Y=0.49770000 Z=0.00000000 -7: X=0.84360000 Y=0.50230000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.19610000 Y=0.07500000 Z=0.50000000 MULT= 8 ISPLIT=15 -8: X=0.80390000 Y=0.92500000 Z=0.50000000 -8: X=0.92500000 Y=0.19610000 Z=0.50000000 -8: X=0.07500000 Y=0.80390000 Z=0.50000000 -8: X=0.30390000 Y=0.57500000 Z=0.50000000 -8: X=0.69610000 Y=0.42500000 Z=0.50000000 -8: X=0.42500000 Y=0.30390000 Z=0.50000000 -8: X=0.57500000 Y=0.69610000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.06270000 Y=0.13340000 Z=0.00000000 MULT= 8 ISPLIT=15 -9: X=0.93730000 Y=0.86660000 Z=0.00000000 -9: X=0.86660000 Y=0.06270000 Z=0.00000000 -9: X=0.13340000 Y=0.93730000 Z=0.00000000 -9: X=0.43730000 Y=0.63340000 Z=0.00000000 -9: X=0.56270000 Y=0.36660000 Z=0.00000000 -9: X=0.36660000 Y=0.43730000 Z=0.00000000 -9: X=0.63340000 Y=0.56270000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000